CAS 16588-75-3

Chemistry, 1 End Use API, 10 Related Intermediates

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Also known as: 16588-75-3, 2-methoxy-5-trifluoromethylphenyl isocyanate, 2-methoxy-5-trifluoromethylphenylisocyanate, Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-, 2-methoxy-5-(trifluoromethyl)phenyl isocyanate, Mfcd07644613

Molecular Formula

C₉H₆F₃NO₂

Molecular Weight

217.14 g/mol

InChI Key

YMQVJIXUIXHEGG-UHFFFAOYSA-N

1 2D Structure

CAS 16588-75-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene

2.1.2 InChI

InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3

2.1.3 InChI Key

YMQVJIXUIXHEGG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C(F)(F)F)N=C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16588-75-3

2. 2-methoxy-5-trifluoromethylphenyl Isocyanate

3. 2-methoxy-5-trifluoromethylphenylisocyanate

4. Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-

5. 2-methoxy-5-(trifluoromethyl)phenyl Isocyanate

6. Mfcd07644613

7. Benzene,2-isocyanato-1-methoxy-4-(trifluoromethyl)-

8. Schembl178010

9. Dtxsid20475170

10. Bcp06566

11. Cs-m2408

12. Akos037650394

13. Cs-14743

14. Sy277064

15. 5-(trifluoromethyl)-methoxyphenyl Isocyanate

16. Ft-0722521

17. 5-(trifluoromethyl)-2-methoxyphenyl Isocyanate

18. 2-isocyanato-1-methoxy-4-trifluoromethyl-benzene

19. 2-isocyanato-1-methoxy4-(trifluoromethyl)benzene

20. 5 -(trifluoromethyl)-2-methoxyphenyl Isocyanate

21. 5-(trifluoromethyl) -2-methoxyphenyl Isocyanate

22. 5-(trifluoromethyl)-2-methoxyphenyl Isoc Yanate

23. En300-1928788

2.3 Create Date

2007-01-10

3 Chemical and Physical Properties

Molecular Formula	C₉H₆F₃NO₂
Molecular Weight	217.14 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.7
Heavy Atom Count	15
Formal Charge	0
Complexity	261
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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2-Methoxy-5-(trifluoromethyl)phenyl isocyanate

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CAS Number

16588-75-3

End Use API

Letermovir

About the Company

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, ...

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, active pharmaceutical ingredients and functional excipients for pharmaceutical and personal care companies worldwide. Its business includes research, product and process development, pilot-scale, industrial production and regulatory approvals support. It adds value to its clients' intellectual property through constant innovation in manufacturing techniques throughout the product life cycle. PMC Isochem's facilities are located within 60 miles of Paris and are all US FDA-audited plants.